prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate

C15H19NO3S — CID 135012368

IUPACprop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate
SMILESC=CCOC(=O)[C@H](CCSC)NC(=O)c1ccccc1
InChIInChI=1S/C15H19NO3S/c1-3-10-19-15(18)13(9-11-20-2)16-14(17)12-7-5-4-6-8-12/h3-8,13H,1,9-11H2,2H3,(H,16,17)/t13-/m0/s1
InChIKeyDUQWTCVVRYVWAP-ZDUSSCGKSA-N
MW293.39 g/mol
LogP2.27
Rot. Bonds8

About prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate

prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate (PubChem CID 135012368) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate
PubChem CID135012368
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Nameprop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate
SMILESC=CCOC(=O)[C@H](CCSC)NC(=O)c1ccccc1
InChIInChI=1S/C15H19NO3S/c1-3-10-19-15(18)13(9-11-20-2)16-14(17)12-7-5-4-6-8-12/h3-8,13H,1,9-11H2,2H3,(H,16,17)/t13-/m0/s1
InChIKeyDUQWTCVVRYVWAP-ZDUSSCGKSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
CID 7971393
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
[(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939776
(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 8764120
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 40882862
[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191159
prop-2-enyl 2-benzamidopropanoate
CID 2910482
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
[2-(3,4-dimethylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191225
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119496086

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate (CID 135012368) is prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate is C=CCOC(=O)[C@H](CCSC)NC(=O)c1ccccc1.
What is the InChIKey of prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is DUQWTCVVRYVWAP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-3-10-19-15(18)13(9-11-20-2)16-14(17)12-7-5-4-6-8-12/h3-8,13H,1,9-11H2,2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate?
prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 293.39 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 135012368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).